RS9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| O21 | C20 | sing | 1.36Å | 1.40Å | |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.54Å | |
| C25 | C13 | sing | 1.51Å | 1.54Å | |
| C18 | C14 | sing | 1.54Å | 1.51Å | |
| O26 | C11 | doub | 1.22Å | 1.18Å | |
| C13 | C14 | sing | 1.54Å | 1.51Å | |
| C13 | N12 | sing | 1.47Å | 1.43Å | |
| O17 | C15 | doub | 1.21Å | 1.26Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C11 | N12 | sing | 1.35Å | 1.45Å | |
| C11 | C10 | sing | 1.48Å | 1.52Å | |
| C15 | O16 | sing | 1.34Å | 1.26Å | |
| C27 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C27 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | N04 | sing | 1.36Å | 1.33Å | Aromatic |
| C05 | C06 | doub | 1.41Å | 1.37Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.38Å | Aromatic |
| N04 | C03 | doub | 1.30Å | 1.31Å | Aromatic |
| C06 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | N07 | sing | 1.38Å | 1.33Å | Aromatic |
| O01 | C02 | sing | 1.43Å | 1.40Å | |
| C03 | N07 | sing | 1.36Å | 1.31Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O16 | H2 | sing | 0.97Å | 0.95Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C20 | 121.7° | 119.9° |
| C22 | C23 | C24 | 119.7° | 120.0° |
| C23 | C22 | H221 | 119.1° | 120.0° |
| C22 | C23 | H231 | 120.2° | 120.0° |
| C22 | C20 | O21 | 120.5° | 120.0° |
| C22 | C20 | C19 | 118.6° | 120.1° |
| C20 | C22 | H221 | 119.2° | 120.1° |
| O21 | C20 | C19 | 120.9° | 119.9° |
| C20 | O21 | H211 | 109.5° | 114.0° |
| C23 | C24 | C25 | 119.3° | 120.3° |
| C24 | C23 | H231 | 120.2° | 120.0° |
| C23 | C24 | H241 | 120.4° | 119.8° |
| C20 | C19 | C25 | 119.9° | 119.8° |
| C20 | C19 | C18 | 130.9° | 130.4° |
| C24 | C25 | C19 | 120.8° | 119.9° |
| C24 | C25 | C13 | 131.7° | 130.4° |
| C25 | C24 | H241 | 120.4° | 119.8° |
| C25 | C19 | C18 | 109.2° | 109.8° |
| C19 | C25 | C13 | 107.5° | 109.8° |
| C19 | C18 | C14 | 102.2° | 105.2° |
| C19 | C18 | H182 | 111.3° | 110.3° |
| C19 | C18 | H181 | 111.3° | 110.5° |
| C25 | C13 | C14 | 103.5° | 105.2° |
| C25 | C13 | N12 | 116.4° | 110.3° |
| C25 | C13 | H131 | 109.4° | 110.4° |
| C18 | C14 | C13 | 103.0° | 102.4° |
| C18 | C14 | C15 | 112.8° | 110.9° |
| C14 | C18 | H182 | 111.2° | 110.2° |
| C14 | C18 | H181 | 111.3° | 110.3° |
| C18 | C14 | H141 | 110.5° | 110.9° |
| O26 | C11 | N12 | 122.9° | 120.0° |
| O26 | C11 | C10 | 121.2° | 120.0° |
| C14 | C13 | N12 | 106.3° | 110.3° |
| C13 | C14 | C15 | 109.2° | 110.8° |
| C13 | C14 | H141 | 110.7° | 111.0° |
| C14 | C13 | H131 | 109.9° | 110.3° |
| C13 | N12 | C11 | 123.7° | 120.0° |
| N12 | C13 | H131 | 110.9° | 110.2° |
| C13 | N12 | H121 | 118.1° | 119.9° |
| O17 | C15 | C14 | 120.5° | 120.0° |
| O17 | C15 | O16 | 119.9° | 120.0° |
| C14 | C15 | O16 | 119.6° | 120.0° |
| C15 | C14 | H141 | 110.4° | 110.7° |
| N12 | C11 | C10 | 115.8° | 120.0° |
| C11 | N12 | H121 | 118.1° | 120.0° |
| C11 | C10 | C27 | 118.9° | 119.9° |
| C11 | C10 | C09 | 120.6° | 119.9° |
| C15 | O16 | H2 | 109.5° | 117.0° |
| C10 | C27 | C05 | 118.8° | 119.5° |
| C27 | C10 | C09 | 120.4° | 120.2° |
| C10 | C27 | H271 | 120.6° | 120.2° |
| C27 | C05 | N04 | 132.3° | 133.5° |
| C27 | C05 | C06 | 120.9° | 119.5° |
| C05 | C27 | H271 | 120.6° | 120.2° |
| C10 | C09 | C08 | 120.4° | 120.5° |
| C10 | C09 | H091 | 119.8° | 119.8° |
| N04 | C05 | C06 | 106.8° | 106.9° |
| C05 | N04 | C03 | 108.8° | 109.6° |
| C05 | C06 | C08 | 120.5° | 120.2° |
| C05 | C06 | N07 | 106.4° | 106.0° |
| C09 | C08 | C06 | 119.0° | 120.1° |
| C09 | C08 | H081 | 120.5° | 119.9° |
| C08 | C09 | H091 | 119.8° | 119.8° |
| N04 | C03 | N07 | 108.9° | 110.1° |
| N04 | C03 | C02 | 126.5° | 125.0° |
| C08 | C06 | N07 | 133.1° | 133.8° |
| C06 | C08 | H081 | 120.5° | 120.0° |
| C06 | N07 | C03 | 109.1° | 107.4° |
| C06 | N07 | H071 | 125.4° | 126.3° |
| O01 | C02 | C03 | 109.6° | 109.5° |
| O01 | C02 | H022 | 109.4° | 109.4° |
| O01 | C02 | H021 | 109.5° | 109.4° |
| C02 | O01 | H011 | 109.5° | 114.1° |
| N07 | C03 | C02 | 124.6° | 124.9° |
| C03 | N07 | H071 | 125.4° | 126.3° |
| C03 | C02 | H022 | 109.4° | 109.5° |
| C03 | C02 | H021 | 109.4° | 109.5° |
| H182 | C18 | H181 | 109.5° | 110.3° |
| H022 | C02 | H021 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C20 | H221 | 180.0° | 180.0° |
| C23 | C22 | C20 | O21 | 180.0° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C23 | C22 | C20 | C19 | 0.3° | 0.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C22 | C23 | C24 | H241 | 179.8° | 180.0° |
| C22 | C20 | O21 | C19 | 179.7° | 180.0° |
| C20 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C20 | C19 | C25 | 0.6° | 0.0° |
| C22 | C20 | C19 | C18 | 179.9° | 179.9° |
| C20 | C22 | C23 | H231 | 179.9° | 180.0° |
| C22 | C20 | O21 | H211 | 180.0° | 90.0° |
| O21 | C20 | C19 | C25 | 179.7° | 180.0° |
| O21 | C20 | C19 | C18 | 0.2° | 0.1° |
| O21 | C20 | C22 | H221 | 0.0° | 0.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | C19 | 0.6° | 0.1° |
| C23 | C24 | C25 | C13 | 179.8° | 179.9° |
| C24 | C23 | C22 | H221 | 179.9° | 180.0° |
| C20 | C19 | C25 | C24 | 0.8° | 0.0° |
| C20 | C19 | C25 | C18 | 179.6° | 179.9° |
| C20 | C19 | C25 | C13 | 179.8° | 180.0° |
| C20 | C19 | C18 | C14 | 157.0° | 162.8° |
| C20 | C19 | C18 | H182 | 84.2° | 44.0° |
| C20 | C19 | C18 | H181 | 38.1° | 78.2° |
| C19 | C20 | C22 | H221 | 179.7° | 179.9° |
| C19 | C20 | O21 | H211 | 0.3° | 90.0° |
| C24 | C25 | C19 | C13 | 179.4° | 180.0° |
| C24 | C25 | C19 | C18 | 179.6° | 180.0° |
| C24 | C25 | C13 | C14 | 157.5° | 162.8° |
| C24 | C25 | C13 | N12 | 41.4° | 43.8° |
| C24 | C25 | C13 | H131 | 85.4° | 78.2° |
| C25 | C24 | C23 | H231 | 179.8° | 180.0° |
| C25 | C19 | C18 | C14 | 22.6° | 17.3° |
| C19 | C25 | C13 | C14 | 23.2° | 17.2° |
| C19 | C25 | C13 | N12 | 139.3° | 136.1° |
| C25 | C19 | C18 | H182 | 96.2° | 136.1° |
| C25 | C19 | C18 | H181 | 141.4° | 101.7° |
| C19 | C25 | C13 | H131 | 93.9° | 101.8° |
| C19 | C25 | C24 | H241 | 179.4° | 180.0° |
| C18 | C19 | C25 | C13 | 0.2° | 0.1° |
| C19 | C18 | C14 | H182 | 118.8° | 118.9° |
| C19 | C18 | C14 | H181 | 118.8° | 119.1° |
| C19 | C18 | C14 | C13 | 36.0° | 26.4° |
| C19 | C18 | C14 | C15 | 153.6° | 144.6° |
| C19 | C18 | H182 | H181 | 123.4° | 122.3° |
| C19 | C18 | C14 | H141 | 82.2° | 92.0° |
| C25 | C13 | C14 | C18 | 36.6° | 26.4° |
| C25 | C13 | C14 | N12 | 123.1° | 118.9° |
| C25 | C13 | C14 | H131 | 116.8° | 119.0° |
| C25 | C13 | N12 | H131 | 126.0° | 122.1° |
| C25 | C13 | C14 | C15 | 156.7° | 144.6° |
| C25 | C13 | N12 | C11 | 60.6° | 89.3° |
| C25 | C13 | C14 | H141 | 81.5° | 91.9° |
| C13 | C25 | C24 | H241 | 0.2° | 0.0° |
| C25 | C13 | N12 | H121 | 119.4° | 90.8° |
| C18 | C14 | C13 | C15 | 120.1° | 118.2° |
| C18 | C14 | C13 | H141 | 118.2° | 118.3° |
| C18 | C14 | C13 | N12 | 159.8° | 145.3° |
| C18 | C14 | C15 | O17 | 26.0° | 118.5° |
| C18 | C14 | C15 | H141 | 124.2° | 123.5° |
| C18 | C14 | C15 | O16 | 154.0° | 61.5° |
| C14 | C18 | H182 | H181 | 123.4° | 122.0° |
| C18 | C14 | C13 | H131 | 80.1° | 92.7° |
| O26 | C11 | N12 | C13 | 1.5° | 0.1° |
| O26 | C11 | N12 | C10 | 175.9° | 179.9° |
| O26 | C11 | C10 | C27 | 7.0° | 0.2° |
| O26 | C11 | C10 | C09 | 175.8° | 180.0° |
| O26 | C11 | N12 | H121 | 178.4° | 180.0° |
| C14 | C13 | N12 | H131 | 119.4° | 122.1° |
| C13 | C14 | C15 | O17 | 87.9° | 5.5° |
| C13 | C14 | C15 | H141 | 121.9° | 123.6° |
| C14 | C13 | N12 | C11 | 175.2° | 155.0° |
| C13 | C14 | C15 | O16 | 92.1° | 174.4° |
| C13 | C14 | C18 | H182 | 82.8° | 145.3° |
| C13 | C14 | C18 | H181 | 154.8° | 92.7° |
| C14 | C13 | N12 | H121 | 4.8° | 25.0° |
| N12 | C13 | C14 | C15 | 80.1° | 96.5° |
| C13 | N12 | C11 | H121 | 180.0° | 179.9° |
| C13 | N12 | C11 | C10 | 177.5° | 180.0° |
| N12 | C13 | C14 | H141 | 41.6° | 27.0° |
| O17 | C15 | C14 | O16 | 180.0° | 179.9° |
| O17 | C15 | C14 | H141 | 150.2° | 118.1° |
| O17 | C15 | O16 | H2 | 0.0° | 0.0° |
| C15 | C14 | C18 | H182 | 34.8° | 96.5° |
| C15 | C14 | C18 | H181 | 87.6° | 25.5° |
| C15 | C14 | C13 | H131 | 40.0° | 25.6° |
| C14 | C15 | O16 | H2 | 180.0° | 180.0° |
| N12 | C11 | C10 | C27 | 169.0° | 179.7° |
| N12 | C11 | C10 | C09 | 8.2° | 0.1° |
| C11 | N12 | C13 | H131 | 65.4° | 32.9° |
| C11 | C10 | C27 | C09 | 177.1° | 179.8° |
| C11 | C10 | C27 | C05 | 177.9° | 180.0° |
| C11 | C10 | C09 | C08 | 178.2° | 180.0° |
| C11 | C10 | C09 | H091 | 1.8° | 0.1° |
| C11 | C10 | C27 | H271 | 2.2° | 0.1° |
| C10 | C11 | N12 | H121 | 2.5° | 0.1° |
| O16 | C15 | C14 | H141 | 29.8° | 62.0° |
| C10 | C27 | C05 | H271 | 180.0° | 180.0° |
| C10 | C27 | C05 | N04 | 179.8° | 180.0° |
| C10 | C27 | C05 | C06 | 0.2° | 0.0° |
| C27 | C10 | C09 | C08 | 1.1° | 0.2° |
| C27 | C10 | C09 | H091 | 178.9° | 179.7° |
| C05 | C27 | C10 | C09 | 0.7° | 0.2° |
| C27 | C05 | N04 | C06 | 180.0° | 180.0° |
| C27 | C05 | N04 | C03 | 180.0° | 180.0° |
| C27 | C05 | C06 | C08 | 0.8° | 0.3° |
| C27 | C05 | C06 | N07 | 179.9° | 180.0° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C10 | C09 | C08 | C06 | 0.5° | 0.1° |
| C10 | C09 | C08 | H081 | 179.4° | 179.7° |
| C09 | C10 | C27 | H271 | 179.3° | 179.7° |
| N04 | C05 | C06 | C08 | 179.2° | 179.7° |
| N04 | C05 | C06 | N07 | 0.0° | 0.0° |
| C05 | N04 | C03 | N07 | 0.1° | 0.1° |
| C05 | N04 | C03 | C02 | 179.3° | 180.0° |
| N04 | C05 | C27 | H271 | 0.3° | 0.1° |
| C05 | C06 | C08 | C09 | 0.4° | 0.3° |
| C06 | C05 | N04 | C03 | 0.0° | 0.1° |
| C05 | C06 | C08 | N07 | 178.9° | 179.6° |
| C05 | C06 | N07 | C03 | 0.1° | 0.0° |
| C05 | C06 | C08 | H081 | 179.6° | 180.0° |
| C06 | C05 | C27 | H271 | 179.8° | 180.0° |
| C05 | C06 | N07 | H071 | 179.9° | 180.0° |
| C09 | C08 | C06 | H081 | 180.0° | 179.7° |
| C09 | C08 | C06 | N07 | 179.3° | 179.9° |
| N04 | C03 | N07 | C06 | 0.1° | 0.1° |
| N04 | C03 | C02 | O01 | 16.2° | 180.0° |
| N04 | C03 | N07 | C02 | 179.3° | 179.9° |
| N04 | C03 | C02 | H022 | 103.8° | 60.1° |
| N04 | C03 | C02 | H021 | 136.2° | 59.9° |
| N04 | C03 | N07 | H071 | 179.9° | 180.0° |
| C08 | C06 | N07 | C03 | 179.1° | 179.6° |
| C06 | C08 | C09 | H091 | 179.5° | 180.0° |
| C08 | C06 | N07 | H071 | 0.9° | 0.3° |
| C06 | N07 | C03 | H071 | 180.0° | 180.0° |
| C06 | N07 | C03 | C02 | 179.3° | 180.0° |
| N07 | C06 | C08 | H081 | 0.7° | 0.4° |
| O01 | C02 | C03 | N07 | 164.6° | 0.0° |
| O01 | C02 | C03 | H022 | 120.0° | 120.0° |
| O01 | C02 | C03 | H021 | 120.0° | 120.0° |
| O01 | C02 | H022 | H021 | 120.0° | 119.9° |
| N07 | C03 | C02 | H022 | 75.4° | 120.0° |
| N07 | C03 | C02 | H021 | 44.6° | 120.0° |
| C03 | C02 | H022 | H021 | 119.9° | 120.0° |
| C02 | C03 | N07 | H071 | 0.8° | 0.1° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| H182 | C18 | C14 | H141 | 158.9° | 26.9° |
| H181 | C18 | C14 | H141 | 36.6° | 148.9° |
| H141 | C14 | C13 | H131 | 161.7° | 149.0° |
| H131 | C13 | N12 | H121 | 114.6° | 147.1° |
| H022 | C02 | O01 | H011 | 60.0° | 60.0° |
| H021 | C02 | O01 | H011 | 60.0° | 59.9° |
| H081 | C08 | C09 | H091 | 0.5° | 0.3° |
| H221 | C22 | C23 | H231 | 0.1° | 0.1° |
| H231 | C23 | C24 | H241 | 0.2° | 0.1° |
